4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide

C21H24N4O3S — CID 25338368

IUPAC4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)c4ccc(C)cc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-14-4-8-16(9-5-14)20-22-21(28-23-20)19-12-17(13-25(19)3)24-29(26,27)18-10-6-15(2)7-11-18/h4-11,17,19,24H,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyPVZSDRSFLHLUAT-HKUYNNGSSA-N
MW412.52 g/mol
LogP3.08
Rot. Bonds5

About 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide

4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25338368) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25338368
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)c4ccc(C)cc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-14-4-8-16(9-5-14)20-22-21(28-23-20)19-12-17(13-25(19)3)24-29(26,27)18-10-6-15(2)7-11-18/h4-11,17,19,24H,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyPVZSDRSFLHLUAT-HKUYNNGSSA-N
XLogP3.08
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 25338785
4-chloro-N-[1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 74577476
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzenesulfonamide
CID 28961042
N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 28961023
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714
N-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 74577528
N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 25338586
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
CID 74442718
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 25338641
N-[1-methyl-5-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]propane-1-sulfonamide
CID 74442685

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide (CID 25338368) is 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)c4ccc(C)cc4)CN3C)n2)cc1.
What is the InChIKey of 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is PVZSDRSFLHLUAT-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-4-8-16(9-5-14)20-22-21(28-23-20)19-12-17(13-25(19)3)24-29(26,27)18-10-6-15(2)7-11-18/h4-11,17,19,24H,12-13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25338368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).